[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

C30H48O6 — CID 138612312

IUPAC[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIInChI=1S/C30H48O6/c1-6-7-8-9-10-11-12-13-24(32)36-30-25(27(30,4)5)22-15-21(18-31)17-28(34)16-19(2)14-23(28)29(22,35)20(3)26(30)33/h14-15,20,22-23,25-26,31,33-35H,6-13,16-18H2,1-5H3/t20-,22+,23-,25-,26-,28-,29-,30-/m1/s1
InChIKeyKBRYTCKDLGCRLT-IFQBNQEESA-N
MW504.71 g/mol
LogP4.44
Rot. Bonds10

About [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (PubChem CID 138612312) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.

Molecular Properties

Compound Name[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
PubChem CID138612312
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIInChI=1S/C30H48O6/c1-6-7-8-9-10-11-12-13-24(32)36-30-25(27(30,4)5)22-15-21(18-31)17-28(34)16-19(2)14-23(28)29(22,35)20(3)26(30)33/h14-15,20,22-23,25-26,31,33-35H,6-13,16-18H2,1-5H3/t20-,22+,23-,25-,26-,28-,29-,30-/m1/s1
InChIKeyKBRYTCKDLGCRLT-IFQBNQEESA-N
XLogP4.44
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate with MolForge

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Related Compounds

[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
CID 130476771
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 24837274
[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate
CID 118231076
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 177489724
[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate
CID 126486698
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 90473613
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447
ethyl octadecanoate;(1R,2S,6S,10S,11R,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 146171789
[(1S,2R,6R,10S,11R,13S,14R,15R)-6,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-1-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
CID 21158517
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 71308660
acetyl decanoate;(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 88640876

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The IUPAC name of [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (CID 138612312) is [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.
What is the SMILES notation for [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The canonical SMILES for [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is CCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The InChIKey is KBRYTCKDLGCRLT-IFQBNQEESA-N. The full InChI is InChI=1S/C30H48O6/c1-6-7-8-9-10-11-12-13-24(32)36-30-25(27(30,4)5)22-15-21(18-31)17-28(34)16-19(2)14-23(28)29(22,35)20(3)26(30)33/h14-15,20,22-23,25-26,31,33-35H,6-13,16-18H2,1-5H3/t20-,22+,23-,25-,26-,28-,29-,30-/m1/s1.
What are the key properties of [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
[(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate has a molecular weight of 504.71 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is sourced from PubChem (CID 138612312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).